1-ethoxy-6-methoxy-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)isoquinoline

C18H24BNO4 — CID 140728319

IUPAC1-ethoxy-6-methoxy-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)isoquinoline
SMILESCCOc1nccc2cc(OC)c(B3OC(C)(C)C(C)(C)O3)cc12
InChIInChI=1S/C18H24BNO4/c1-7-22-16-13-11-14(15(21-6)10-12(13)8-9-20-16)19-23-17(2,3)18(4,5)24-19/h8-11H,7H2,1-6H3
InChIKeyFTHAZWLZPJURPZ-UHFFFAOYSA-N
MW329.21 g/mol
LogP2.94
Rot. Bonds4

About 1-ethoxy-6-methoxy-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)isoquinoline

1-ethoxy-6-methoxy-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)isoquinoline (PubChem CID 140728319) has the molecular formula C18H24BNO4 and a molecular weight of 329.21 g/mol. Its IUPAC name is 1-ethoxy-6-methoxy-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)isoquinoline.

Molecular Properties

Compound Name1-ethoxy-6-methoxy-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)isoquinoline
PubChem CID140728319
Molecular FormulaC18H24BNO4
Molecular Weight329.21 g/mol
Exact Mass329.18
IUPAC Name1-ethoxy-6-methoxy-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)isoquinoline
SMILESCCOc1nccc2cc(OC)c(B3OC(C)(C)C(C)(C)O3)cc12
InChIInChI=1S/C18H24BNO4/c1-7-22-16-13-11-14(15(21-6)10-12(13)8-9-20-16)19-23-17(2,3)18(4,5)24-19/h8-11H,7H2,1-6H3
InChIKeyFTHAZWLZPJURPZ-UHFFFAOYSA-N
XLogP2.94
TPSA49.81 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.21
LogP ≤ 52.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

Ethaverine
CID 3280
Ethaverine Hydrochloride
CID 5702159
PF-07038124
CID 148293990
Octaverine
CID 68363
6,7-Dimethoxyisoquinoline
CID 177578
(3-Pyridylmethylene)indane 19a
CID 6539773
3-{[(1Z)-5-ethoxy-2,3-dihydro-1H-inden-1-ylidene]methyl}pyridine
CID 6539774
7-Methoxyisoquinoline
CID 594375
5-(4-Phenoxybutoxy)isoquinoline
CID 45271233
7-Methoxy-3-(4-methoxyphenyl)isoquinoline
CID 44142276
6-Methoxyisoquinoline
CID 11040978
7-Methoxy-3-methylisoquinoline
CID 269729

Frequently Asked Questions

What is the IUPAC name of 1-ethoxy-6-methoxy-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)isoquinoline?
The IUPAC name of 1-ethoxy-6-methoxy-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)isoquinoline (CID 140728319) is 1-ethoxy-6-methoxy-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)isoquinoline.
What is the SMILES notation for 1-ethoxy-6-methoxy-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)isoquinoline?
The canonical SMILES for 1-ethoxy-6-methoxy-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)isoquinoline is CCOc1nccc2cc(OC)c(B3OC(C)(C)C(C)(C)O3)cc12.
What is the InChIKey of 1-ethoxy-6-methoxy-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)isoquinoline?
The InChIKey is FTHAZWLZPJURPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24BNO4/c1-7-22-16-13-11-14(15(21-6)10-12(13)8-9-20-16)19-23-17(2,3)18(4,5)24-19/h8-11H,7H2,1-6H3.
What are the key properties of 1-ethoxy-6-methoxy-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)isoquinoline?
1-ethoxy-6-methoxy-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)isoquinoline has a molecular weight of 329.21 g/mol, XLogP of 2.94, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethoxy-6-methoxy-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)isoquinoline is sourced from PubChem (CID 140728319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).